4-(hexan-2-ylamino)-2-methylidenebutanoic acid

C11H21NO2 — CID 19426174

IUPAC4-(hexan-2-ylamino)-2-methylidenebutanoic acid
SMILESC=C(CCNC(C)CCCC)C(=O)O
InChIInChI=1S/C11H21NO2/c1-4-5-6-10(3)12-8-7-9(2)11(13)14/h10,12H,2,4-8H2,1,3H3,(H,13,14)
InChIKeyZBZHUDGVMXNLOB-UHFFFAOYSA-N
MW199.29 g/mol
LogP2.19
Rot. Bonds8

About 4-(hexan-2-ylamino)-2-methylidenebutanoic acid

4-(hexan-2-ylamino)-2-methylidenebutanoic acid (PubChem CID 19426174) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is 4-(hexan-2-ylamino)-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-(hexan-2-ylamino)-2-methylidenebutanoic acid
PubChem CID19426174
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Name4-(hexan-2-ylamino)-2-methylidenebutanoic acid
SMILESC=C(CCNC(C)CCCC)C(=O)O
InChIInChI=1S/C11H21NO2/c1-4-5-6-10(3)12-8-7-9(2)11(13)14/h10,12H,2,4-8H2,1,3H3,(H,13,14)
InChIKeyZBZHUDGVMXNLOB-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-(hexan-2-ylamino)-2-methylidenebutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methylidene-4-(propan-2-ylamino)butanoic acid
CID 18513341
2-Methylidene-4-(propylamino)butanoic acid
CID 18513345
4-(Tert-butylamino)-2-methylidenebutanoic acid
CID 20301324
2-Methylene-4-methylaminobutanoic acid
CID 20574747
2-Methylidene-6-(propylamino)hexanoic acid
CID 22266622
6-(Ethylamino)-2-methylidenehexanoic acid
CID 22731125
4-[Di(propan-2-yl)amino]-2-methylidenebutanoic acid
CID 23065072
4-(Ethylamino)-2-methylidenebutanoic acid
CID 23065076
2-Methylidene-5-(propan-2-ylamino)pentanoic acid
CID 23065078
2-Methylidene-6-(propan-2-ylamino)hexanoic acid
CID 23065082
6-(Tert-butylamino)-2-methylidenehexanoic acid
CID 23505129
4-(Butylamino)-2-methylidenebutanoic acid
CID 53643556

Frequently Asked Questions

What is the IUPAC name of 4-(hexan-2-ylamino)-2-methylidenebutanoic acid?
The IUPAC name of 4-(hexan-2-ylamino)-2-methylidenebutanoic acid (CID 19426174) is 4-(hexan-2-ylamino)-2-methylidenebutanoic acid.
What is the SMILES notation for 4-(hexan-2-ylamino)-2-methylidenebutanoic acid?
The canonical SMILES for 4-(hexan-2-ylamino)-2-methylidenebutanoic acid is C=C(CCNC(C)CCCC)C(=O)O.
What is the InChIKey of 4-(hexan-2-ylamino)-2-methylidenebutanoic acid?
The InChIKey is ZBZHUDGVMXNLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-5-6-10(3)12-8-7-9(2)11(13)14/h10,12H,2,4-8H2,1,3H3,(H,13,14).
What are the key properties of 4-(hexan-2-ylamino)-2-methylidenebutanoic acid?
4-(hexan-2-ylamino)-2-methylidenebutanoic acid has a molecular weight of 199.29 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hexan-2-ylamino)-2-methylidenebutanoic acid is sourced from PubChem (CID 19426174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).